CID 161314861

C64H73B2Br4N8O6 — CID 161314861

IUPAC—
SMILESCC(C)(C)OC(=O)NC1CCCc2c1[nH]c1ccc(Br)cc21.CN(C(=O)c1ccccc1)C1CCCc2c1[nH]c1ccc(Br)cc21.CNC1CCCc2c1[nH]c1ccc(Br)cc21.C[B]OOCB=O.NC1CCCc2c1[nH]c1ccc(Br)cc21
InChIInChI=1S/C20H19BrN2O.C17H21BrN2O2.C13H15BrN2.C12H13BrN2.C2H5B2O3/c1-23(20(24)13-6-3-2-4-7-13)18-9-5-8-15-16-12-14(21)10-11-17(16)22-19(15)18;1-17(2,3)22-16(21)20-14-6-4-5-11-12-9-10(18)7-8-13(12)19-15(11)14;1-15-12-4-2-3-9-10-7-8(14)5-6-11(10)16-13(9)12;13-7-4-5-11-9(6-7)8-2-1-3-10(14)12(8)15-11;1-3-7-6-2-4-5/h2-4,6-7,10-12,18,22H,5,8-9H2,1H3;7-9,14,19H,4-6H2,1-3H3,(H,20,21);5-7,12,15-16H,2-4H2,1H3;4-6,10,15H,1-3,14H2;2H2,1H3
InChIKeyPLCLRMHVXCFKTG-UHFFFAOYSA-N
MW1391.58 g/mol
LogP16.32
Rot. Bonds8

About CID 161314861

CID 161314861 (PubChem CID 161314861) has the molecular formula C64H73B2Br4N8O6 and a molecular weight of 1391.58 g/mol.

Molecular Properties

Compound NameCID 161314861
PubChem CID161314861
Molecular FormulaC64H73B2Br4N8O6
Molecular Weight1391.58 g/mol
Exact Mass1387.26
IUPAC Name—
SMILESCC(C)(C)OC(=O)NC1CCCc2c1[nH]c1ccc(Br)cc21.CN(C(=O)c1ccccc1)C1CCCc2c1[nH]c1ccc(Br)cc21.CNC1CCCc2c1[nH]c1ccc(Br)cc21.C[B]OOCB=O.NC1CCCc2c1[nH]c1ccc(Br)cc21
InChIInChI=1S/C20H19BrN2O.C17H21BrN2O2.C13H15BrN2.C12H13BrN2.C2H5B2O3/c1-23(20(24)13-6-3-2-4-7-13)18-9-5-8-15-16-12-14(21)10-11-17(16)22-19(15)18;1-17(2,3)22-16(21)20-14-6-4-5-11-12-9-10(18)7-8-13(12)19-15(11)14;1-15-12-4-2-3-9-10-7-8(14)5-6-11(10)16-13(9)12;13-7-4-5-11-9(6-7)8-2-1-3-10(14)12(8)15-11;1-3-7-6-2-4-5/h2-4,6-7,10-12,18,22H,5,8-9H2,1H3;7-9,14,19H,4-6H2,1-3H3,(H,20,21);5-7,12,15-16H,2-4H2,1H3;4-6,10,15H,1-3,14H2;2H2,1H3
InChIKeyPLCLRMHVXCFKTG-UHFFFAOYSA-N
XLogP16.32
TPSA195.38 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001391.58
LogP ≤ 516.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze CID 161314861 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate
CID 137385794
bis(1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide);6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid;tert-butyl N-(6-bromo-3-carbamoyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)carbamate;dihydrochloride
CID 158313445
6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 597879
tert-butyl N-(2,3,4,9-tetrahydro-1H-carbazol-1-ylamino)carbamate
CID 107236657
(E)-N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-phenylprop-2-enamide
CID 11176897
6-bromo-N-phenyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride
CID 68927585
bis(1-amino-N-(2-aminoethyl)-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide);6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid;tert-butyl N-[6-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate;ethyl 6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate
CID 159671363
3-[(2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)amino]propyl-tert-butylcarbamic acid
CID 155191551
(1R)-6-bromo-N-[(3-iodophenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;1-iodo-3-methoxybenzene
CID 163419035
6-bromo-N-[(2R)-2-phenylpropyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 11258664
methyl 8-anilino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 159619714
N-[2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]-2-oxoethyl]benzamide
CID 124877959

Frequently Asked Questions

What is the IUPAC name of CID 161314861?
The IUPAC name of CID 161314861 (CID 161314861) is not available.
What is the SMILES notation for CID 161314861?
The canonical SMILES for CID 161314861 is CC(C)(C)OC(=O)NC1CCCc2c1[nH]c1ccc(Br)cc21.CN(C(=O)c1ccccc1)C1CCCc2c1[nH]c1ccc(Br)cc21.CNC1CCCc2c1[nH]c1ccc(Br)cc21.C[B]OOCB=O.NC1CCCc2c1[nH]c1ccc(Br)cc21.
What is the InChIKey of CID 161314861?
The InChIKey is PLCLRMHVXCFKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O.C17H21BrN2O2.C13H15BrN2.C12H13BrN2.C2H5B2O3/c1-23(20(24)13-6-3-2-4-7-13)18-9-5-8-15-16-12-14(21)10-11-17(16)22-19(15)18;1-17(2,3)22-16(21)20-14-6-4-5-11-12-9-10(18)7-8-13(12)19-15(11)14;1-15-12-4-2-3-9-10-7-8(14)5-6-11(10)16-13(9)12;13-7-4-5-11-9(6-7)8-2-1-3-10(14)12(8)15-11;1-3-7-6-2-4-5/h2-4,6-7,10-12,18,22H,5,8-9H2,1H3;7-9,14,19H,4-6H2,1-3H3,(H,20,21);5-7,12,15-16H,2-4H2,1H3;4-6,10,15H,1-3,14H2;2H2,1H3.
What are the key properties of CID 161314861?
CID 161314861 has a molecular weight of 1391.58 g/mol, XLogP of 16.32, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161314861 is sourced from PubChem (CID 161314861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).